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PEAKDALE-ZINC01738933

 MMsINC code: MMs02614538
Type: Neutral
Formula: C22H24FN5O
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCCN2CCOCC2)c1)-c1ccncc1
InChI:   InChI=1/C22H24FN5O/c23-19-4-2-17(3-5-19)20-16-21(25-8-1-11-28-12-14-29-15-13-28)27-22(26-20)18-6-9-24-10-7-18/h2-7,9-10,16H,1,8,11-15H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.466 g/mol  logS: -4.90428  SlogP: 3.4789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174292  Sterimol/B1: 3.11281  Sterimol/B2: 3.15813  Sterimol/B3: 5.12192
  Sterimol/B4: 9.88124  Sterimol/L: 18.8073 
 
 Surface and Volume Properties
  Accessible surface: 689.922  Positive charged surface: 490.896  Negative charged surface: 187.955  Volume: 381.375
  Hydrophobic surface: 603.652  Hydrophilic surface: 86.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02614539
PEAKDALE-ZINC01738933